CID 174018267

C65H58BN2O2S — CID 174018267

IUPAC—
SMILESCc1cc2c(cc1N1c3c(oc4cc5c(cc34)C(C)(C)CCC5(C)C)[B]c3c(-c4c(Nc5cccc6sc7ccccc7c56)ccc5ccccc45)cc4c(oc5ccccc54)c31)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H58BN2O2S/c1-36-31-44-46(64(6,7)29-27-62(44,2)3)34-50(36)68-58-42-33-45-47(65(8,9)30-28-63(45,4)5)35-52(42)70-61(58)66-57-43(32-41-39-19-12-14-22-51(39)69-60(41)59(57)68)55-38-18-11-10-17-37(38)25-26-49(55)67-48-21-16-24-54-56(48)40-20-13-15-23-53(40)71-54/h10-26,31-35,67H,27-30H2,1-9H3
InChIKeyGPUXJOZXLULWQS-UHFFFAOYSA-N
MW942.07 g/mol
LogP17.71
Rot. Bonds4

About CID 174018267

CID 174018267 (PubChem CID 174018267) has the molecular formula C65H58BN2O2S and a molecular weight of 942.07 g/mol.

Molecular Properties

Compound NameCID 174018267
PubChem CID174018267
Molecular FormulaC65H58BN2O2S
Molecular Weight942.07 g/mol
Exact Mass941.43
IUPAC Name—
SMILESCc1cc2c(cc1N1c3c(oc4cc5c(cc34)C(C)(C)CCC5(C)C)[B]c3c(-c4c(Nc5cccc6sc7ccccc7c56)ccc5ccccc45)cc4c(oc5ccccc54)c31)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H58BN2O2S/c1-36-31-44-46(64(6,7)29-27-62(44,2)3)34-50(36)68-58-42-33-45-47(65(8,9)30-28-63(45,4)5)35-52(42)70-61(58)66-57-43(32-41-39-19-12-14-22-51(39)69-60(41)59(57)68)55-38-18-11-10-17-37(38)25-26-49(55)67-48-21-16-24-54-56(48)40-20-13-15-23-53(40)71-54/h10-26,31-35,67H,27-30H2,1-9H3
InChIKeyGPUXJOZXLULWQS-UHFFFAOYSA-N
XLogP17.71
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.07
LogP ≤ 517.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 174018267 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174018042
CID 174018042
CID 174018022
CID 174018022
CID 174018023
CID 174018023
CID 174017234
CID 174017234
CID 174015816
CID 174015816
CID 174152065
CID 174152065
7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-3,40-dithia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,13.06,11.016,43.017,25.019,24.033,41.034,39.042,44]tetratetraconta-2(14),4,6(11),12,16,19,21,23,25,27(43),28,30,32(44),33(41),34,36,38-heptadecaene
CID 174129625
23-(4-tert-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-26-thia-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.016,21.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13(22),14,16,18,20,25(37),27,29(34),35-pentadecaene
CID 174129764
CID 174017766
CID 174017766
CID 174133420
CID 174133420
23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene
CID 174141310
CID 174015783
CID 174015783

Frequently Asked Questions

What is the IUPAC name of CID 174018267?
The IUPAC name of CID 174018267 (CID 174018267) is not available.
What is the SMILES notation for CID 174018267?
The canonical SMILES for CID 174018267 is Cc1cc2c(cc1N1c3c(oc4cc5c(cc34)C(C)(C)CCC5(C)C)[B]c3c(-c4c(Nc5cccc6sc7ccccc7c56)ccc5ccccc45)cc4c(oc5ccccc54)c31)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174018267?
The InChIKey is GPUXJOZXLULWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58BN2O2S/c1-36-31-44-46(64(6,7)29-27-62(44,2)3)34-50(36)68-58-42-33-45-47(65(8,9)30-28-63(45,4)5)35-52(42)70-61(58)66-57-43(32-41-39-19-12-14-22-51(39)69-60(41)59(57)68)55-38-18-11-10-17-37(38)25-26-49(55)67-48-21-16-24-54-56(48)40-20-13-15-23-53(40)71-54/h10-26,31-35,67H,27-30H2,1-9H3.
What are the key properties of CID 174018267?
CID 174018267 has a molecular weight of 942.07 g/mol, XLogP of 17.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018267 is sourced from PubChem (CID 174018267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).